1-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(1-methyl-1H-1,2,3-triazol-4-yl)urea

• ChemBase编号: 400215
• 分子式: C13H18N6O2
• 平均质量: 290.32102
• 单一同位素质量: 290.14912385
• SMILES: c1(nnn(c1)C)NC(=O)NCc1c(nc(cc1C)C)OC
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)Nc1nnn(c1)C)C
• InChI: InChI=1S/C13H18N6O2/c1-8-5-9(2)15-12(21-4)10(8)6-14-13(20)16-11-7-19(3)18-17-11/h5,7H,6H2,1-4H3,(H2,14,16,20)
• InChIKey: AOURZEATDBHYHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(1-methyl-1H-1,2,3-triazol-4-yl)urea
• IUPAC传统名: 1-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(1-methyl-1,2,3-triazol-4-yl)urea
• 别名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-N'-(1-methyl-1H-1,2,3-triazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.915797
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3043885
• LogD (pH = 7.4): 1.3304368
• Log P: 1.330907
• 摩尔折射率: 90.9334 cm^3
• 极化性: 28.855387 Å^3
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.3
• LOG S: -2.88
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 4